methyl 1-amino-4-methoxycyclohexane-1-carboxylate hydrochloride

• ChemBase ID: 291231
• Molecular Formular: C9H18ClNO3
• Molecular Mass: 223.69712
• Monoisotopic Mass: 223.09752112
• SMILES: O=C(C1(N)CCC(OC)CC1)OC.Cl
• Canonical SMILES: COC1CCC(CC1)(N)C(=O)OC.Cl
• InChI: InChI=1S/C9H17NO3.ClH/c1-12-7-3-5-9(10,6-4-7)8(11)13-2;/h7H,3-6,10H2,1-2H3;1H
• InChIKey: XLMIJTWFQOPHSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-amino-4-methoxycyclohexane-1-carboxylate hydrochloride
• IUPAC Traditional name: methyl 1-amino-4-methoxycyclohexane-1-carboxylate hydrochloride
• Synonyms: Methyl 1-amino-4-methoxycyclohexanecarboxylate hydrochloride

Database IDs

• CAS Number: 380648-88-4
• PubChem SID: 180676762
• PubChem CID: 21873091

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8687329
• LogD (pH = 7.4): -0.19936599
• Log P: 0.28224415
• Molar Refractivity: 48.2472 cm^3
• Polarizability: 19.587364 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%